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BDBM526613

E3L022686
Internal ID: BDB022686
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022686/BDB022686.sdf
Basic Properties
Compound ID
E3L022686
Internal ID
BDB022686
Molecular formula
C28H36N8O3
Molecular weight
532.649000
Exact mass
532.291037
XLogP
3.5662
TPSA
125.7800
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
MWNGEJKYCFSGQY-UHFFFAOYSA-N
SMILES
C=CC(=O)N(C)C1(C(=O)Nc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)CC1
Aliases
BDBM526613 (preferred) N-(3-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a] [1,3,5]triazin-4-yl)amino)methyl)phenyl)-1-(N-methylacrylamido)cyclopropane-1-carboxamide (source_name) BDBM526613 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM526613 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526613 Open - 10.7270/Q2Z03CCX
PubChem CID134281347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N(C)C1(C(=O)Nc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022686/BDB022686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022686/BDB022686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022686/BDB022686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022686/BDB022686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022686/BDB022686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526613 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1